3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 555130
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H26N2O2S/c1-14-8-13-23-17(14)18(22)20-11-6-15(7-12-20)4-5-16(21)19-9-2-3-10-19/h8,13,15H,2-7,9-12H2,1H3
• InChIKey: LAXIKERJFNMMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(3-methyl-2-thienyl)carbonyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4500284
• LogD (pH = 7.4): 2.450029
• Log P: 2.450029
• 摩尔折射率: 93.5755 cm^3
• 极化性: 35.45396 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.75
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4